MMsINC Database Search


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MMsINC code: MMs02678103

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O=C(Nc1c(cccc1C(C)C)C(C)C)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C22H30N2O/c1-14(2)17-10-12-18(13-11-17)23-22(25)24-21-19(15(3)4)8-7-9-20(21)16(5)6/h7-16H,1-6H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.132 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -7.13823	SlogP: 6.7008	Reactive groups: 0

Topological Properties
Globularity: 0.101329	Sterimol/B1: 2.57026	Sterimol/B2: 4.0073	Sterimol/B3: 5.44202
Sterimol/B4: 6.9983	Sterimol/L: 16.387

Surface and Volume Properties
Accessible surface: 642.28	Positive charged surface: 432.157	Negative charged surface: 210.123	Volume: 367.25
Hydrophobic surface: 491.212	Hydrophilic surface: 151.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.